| 44 |
|
use force_globals |
| 45 |
|
use status |
| 46 |
|
use atype_module |
| 47 |
< |
use Vector_class |
| 47 |
> |
use vector_class |
| 48 |
|
#ifdef IS_MPI |
| 49 |
|
use mpiSimulation |
| 50 |
|
#endif |
| 117 |
|
integer :: currentAddition = 0 |
| 118 |
|
|
| 119 |
|
type (EAMtype), pointer :: EAMParams(:) => null() |
| 120 |
+ |
integer, pointer :: atidToEAMType(:) => null() |
| 121 |
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end type EAMTypeList |
| 122 |
|
|
| 123 |
|
|
| 134 |
|
public :: calc_eam_preforce_Frho |
| 135 |
|
public :: clean_EAM |
| 136 |
|
public :: destroyEAMTypes |
| 137 |
+ |
public :: getEAMCut |
| 138 |
|
|
| 139 |
|
contains |
| 140 |
|
|
| 141 |
|
|
| 142 |
|
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
| 143 |
|
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
| 144 |
< |
eam_ident,status) |
| 144 |
> |
c_ident,status) |
| 145 |
|
real (kind = dp ) :: lattice_constant |
| 146 |
|
integer :: eam_nrho |
| 147 |
|
real (kind = dp ) :: eam_drho |
| 151 |
|
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
| 152 |
|
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
| 153 |
|
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
| 154 |
< |
integer :: eam_ident |
| 154 |
> |
integer :: c_ident |
| 155 |
|
integer :: status |
| 156 |
|
|
| 157 |
< |
integer :: nAtypes |
| 157 |
> |
integer :: nAtypes,nEAMTypes,myATID |
| 158 |
|
integer :: maxVals |
| 159 |
|
integer :: alloc_stat |
| 160 |
|
integer :: current |
| 169 |
|
|
| 170 |
|
! check to see if this is the first time into |
| 171 |
|
if (.not.associated(EAMList%EAMParams)) then |
| 172 |
< |
call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
| 173 |
< |
EAMList%n_eam_types = nAtypes |
| 174 |
< |
allocate(EAMList%EAMParams(nAtypes)) |
| 172 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList) |
| 173 |
> |
EAMList%n_eam_types = nEAMtypes |
| 174 |
> |
allocate(EAMList%EAMParams(nEAMTypes)) |
| 175 |
> |
nAtypes = getSize(atypes) |
| 176 |
> |
allocate(EAMList%atidToEAMType(nAtypes)) |
| 177 |
|
end if |
| 178 |
|
|
| 179 |
|
EAMList%currentAddition = EAMList%currentAddition + 1 |
| 180 |
|
current = EAMList%currentAddition |
| 181 |
|
|
| 182 |
+ |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 183 |
+ |
EAMList%atidToEAMType(myATID) = current |
| 184 |
|
|
| 185 |
|
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
| 186 |
|
if (alloc_stat /= 0) then |
| 188 |
|
return |
| 189 |
|
end if |
| 190 |
|
|
| 191 |
< |
! this is a possible bug, we assume a correspondence between the vector atypes and |
| 192 |
< |
! EAMAtypes |
| 187 |
< |
|
| 188 |
< |
EAMList%EAMParams(current)%eam_atype = eam_ident |
| 191 |
> |
|
| 192 |
> |
EAMList%EAMParams(current)%eam_atype = c_ident |
| 193 |
|
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
| 194 |
|
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
| 195 |
|
EAMList%EAMParams(current)%eam_drho = eam_drho |
| 219 |
|
eamList%currentAddition = 0 |
| 220 |
|
|
| 221 |
|
end subroutine destroyEAMtypes |
| 222 |
+ |
|
| 223 |
+ |
function getEAMCut(atomID) result(cutValue) |
| 224 |
+ |
integer, intent(in) :: atomID |
| 225 |
+ |
integer :: eamID |
| 226 |
+ |
real(kind=dp) :: cutValue |
| 227 |
+ |
|
| 228 |
+ |
eamID = EAMList%atidToEAMType(atomID) |
| 229 |
+ |
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
| 230 |
|
|
| 231 |
+ |
end function getEAMCut |
| 232 |
+ |
|
| 233 |
|
subroutine init_EAM_FF(status) |
| 234 |
|
integer :: status |
| 235 |
|
integer :: i,j |
